Study of the Correlated Molecular Dynamics in D<sub>2</sub>O using Inelastic Neutron Scattering

ORAL

Abstract

We report the real-space correlated molecular dynamics in heavy water (D2O). Dynamic structure factor, S(Q, E), obtained from high-resolution inelastic neutron scattering data over large Q (momentum transfer) and E (energy transfer) is double-Fourier transformed to obtain the Van Hove function, which is a time-dependent pair-correlation function. A two-step relaxation is observed in the intermolecular dynamics of D2O. Its relaxation time and amplitude depends on the temperature. By comparing the results with classical MD simulations of D2O and inelastic x-ray scattering measurements of H2O[1][2], correlated dynamics of water molecules in ps time-scale is discussed.

References
1. T. Iwashita et al, Science Advances 3, e1603079 (2017).
2. Y. Shinohara et al, Phys. Rev. E 98, 022604 (2018).

**Work supported by the US Department of Energy, Office of Science, Basic Energy Science, Materials Science and Engieering Division.

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Presenters

  • Yadu Krishnan Sarathchandran

    • University of Tennessee

Authors

  • Yadu Krishnan Sarathchandran

    • University of Tennessee

  • Yuya Shinohara

    • University of Tennessee, Knoxville
    • University of Tennessee/Oak Ridge National Laboratory

  • Wojciech Dmowski

    • University of Tennessee, Knoxville
    • University of Tennessee/Oak Ridge National Laboratory

  • Douglas L Abernathy

    • Spallation Neutron Source, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory
    • Neutron Scattering Division, Oak Ridge National Laboratory
    • Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6475, USA

  • Takeshi Egami

    • University of Tennessee, Knoxville
    • University of Tennessee/Oak Ridge National Laboratory